methane;1-[8-propan-2-yl-6-[4-(trifluoromethyl)anilino]-7H-purin-2-yl]piperidin-4-ol

C21H27F3N6O — CID 158264623

IUPACmethane;1-[8-propan-2-yl-6-[4-(trifluoromethyl)anilino]-7H-purin-2-yl]piperidin-4-ol
SMILESC.CC(C)c1nc2nc(N3CCC(O)CC3)nc(Nc3ccc(C(F)(F)F)cc3)c2[nH]1
InChIInChI=1S/C20H23F3N6O.CH4/c1-11(2)16-25-15-17(24-13-5-3-12(4-6-13)20(21,22)23)27-19(28-18(15)26-16)29-9-7-14(30)8-10-29;/h3-6,11,14,30H,7-10H2,1-2H3,(H2,24,25,26,27,28);1H4
InChIKeyGIGZWYWPEVLWKH-UHFFFAOYSA-N
MW436.48 g/mol
LogP4.84
Rot. Bonds4

About methane;1-[8-propan-2-yl-6-[4-(trifluoromethyl)anilino]-7H-purin-2-yl]piperidin-4-ol

methane;1-[8-propan-2-yl-6-[4-(trifluoromethyl)anilino]-7H-purin-2-yl]piperidin-4-ol (PubChem CID 158264623) has the molecular formula C21H27F3N6O and a molecular weight of 436.48 g/mol. Its IUPAC name is methane;1-[8-propan-2-yl-6-[4-(trifluoromethyl)anilino]-7H-purin-2-yl]piperidin-4-ol.

Molecular Properties

Compound Namemethane;1-[8-propan-2-yl-6-[4-(trifluoromethyl)anilino]-7H-purin-2-yl]piperidin-4-ol
PubChem CID158264623
Molecular FormulaC21H27F3N6O
Molecular Weight436.48 g/mol
Exact Mass436.22
IUPAC Namemethane;1-[8-propan-2-yl-6-[4-(trifluoromethyl)anilino]-7H-purin-2-yl]piperidin-4-ol
SMILESC.CC(C)c1nc2nc(N3CCC(O)CC3)nc(Nc3ccc(C(F)(F)F)cc3)c2[nH]1
InChIInChI=1S/C20H23F3N6O.CH4/c1-11(2)16-25-15-17(24-13-5-3-12(4-6-13)20(21,22)23)27-19(28-18(15)26-16)29-9-7-14(30)8-10-29;/h3-6,11,14,30H,7-10H2,1-2H3,(H2,24,25,26,27,28);1H4
InChIKeyGIGZWYWPEVLWKH-UHFFFAOYSA-N
XLogP4.84
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methane;1-[8-propan-2-yl-6-[4-(trifluoromethyl)anilino]-7H-purin-2-yl]piperidin-4-ol?
The IUPAC name of methane;1-[8-propan-2-yl-6-[4-(trifluoromethyl)anilino]-7H-purin-2-yl]piperidin-4-ol (CID 158264623) is methane;1-[8-propan-2-yl-6-[4-(trifluoromethyl)anilino]-7H-purin-2-yl]piperidin-4-ol.
What is the SMILES notation for methane;1-[8-propan-2-yl-6-[4-(trifluoromethyl)anilino]-7H-purin-2-yl]piperidin-4-ol?
The canonical SMILES for methane;1-[8-propan-2-yl-6-[4-(trifluoromethyl)anilino]-7H-purin-2-yl]piperidin-4-ol is C.CC(C)c1nc2nc(N3CCC(O)CC3)nc(Nc3ccc(C(F)(F)F)cc3)c2[nH]1.
What is the InChIKey of methane;1-[8-propan-2-yl-6-[4-(trifluoromethyl)anilino]-7H-purin-2-yl]piperidin-4-ol?
The InChIKey is GIGZWYWPEVLWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6O.CH4/c1-11(2)16-25-15-17(24-13-5-3-12(4-6-13)20(21,22)23)27-19(28-18(15)26-16)29-9-7-14(30)8-10-29;/h3-6,11,14,30H,7-10H2,1-2H3,(H2,24,25,26,27,28);1H4.
What are the key properties of methane;1-[8-propan-2-yl-6-[4-(trifluoromethyl)anilino]-7H-purin-2-yl]piperidin-4-ol?
methane;1-[8-propan-2-yl-6-[4-(trifluoromethyl)anilino]-7H-purin-2-yl]piperidin-4-ol has a molecular weight of 436.48 g/mol, XLogP of 4.84, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-[8-propan-2-yl-6-[4-(trifluoromethyl)anilino]-7H-purin-2-yl]piperidin-4-ol is sourced from PubChem (CID 158264623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).